7-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-4-methyl-2H-chromen-2-one

• ChemBase ID: 373569
• Molecular Formular: C21H22FNO3
• Molecular Mass: 355.4026832
• Monoisotopic Mass: 355.15837179
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(Cc1c(F)cccc1)CCOC)C
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H22FNO3/c1-15-11-21(24)26-20-12-16(7-8-18(15)20)13-23(9-10-25-2)14-17-5-3-4-6-19(17)22/h3-8,11-12H,9-10,13-14H2,1-2H3
• InChIKey: ITLCGHLYFXULSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-4-methylchromen-2-one
• Synonyms: 7-{[(2-fluorobenzyl)(2-methoxyethyl)amino]methyl}-4-methyl-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2129333
• LogD (pH = 7.4): 3.6587698
• Log P: 3.8443506
• Molar Refractivity: 100.2458 cm^3
• Polarizability: 38.203125 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.71
• LOG S: -3.95
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 7